smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1cc(Cl)cc2nc(CCC3CCCCC3)[nH]c21 ZINC000082153944 192362098 /nfs/dbraw/zinc/36/20/98/192362098.db2.gz LYXHTAFDTDJZSA-UHFFFAOYSA-N 0 0 307.781 4.637 1 5 DJBFRN Cc1ccc(-c2nc3c([nH]2)c2cccnc2c2ncccc32)cc1 ZINC000082152462 192362562 /nfs/dbraw/zinc/36/25/62/192362562.db2.gz IMFIANATLACFFL-UHFFFAOYSA-N 0 0 310.360 4.635 1 5 DJBFRN Clc1ccc2c(c1)nc1ccccc1c2SC[C@H]1CO1 ZINC000005939856 181298517 /nfs/dbraw/zinc/29/85/17/181298517.db2.gz TVZHVHHLJPEOGD-LLVKDONJSA-N 0 0 301.798 4.532 3 5 DJBFRN c1ccc2c(c1)ccc1nc3c(nc12)C1=CC=CC2=CC=C[C@@H]3[C@H]12 ZINC000005941350 181299067 /nfs/dbraw/zinc/29/90/67/181299067.db2.gz RFXZRQNDEBNELR-VQIMIIECSA-N 0 0 306.368 4.946 1 5 DJBFRN C[N+]1([O-])CCc2ccccc2Oc2c(Cl)cc(Cl)cc21 ZINC000026401863 717113883 /nfs/dbraw/zinc/11/38/83/717113883.db2.gz OUOGFKWTHYAYDI-UHFFFAOYSA-N 0 0 310.180 4.777 1 5 DJBFRN O=[N+]([O-])c1ccc(-c2nc3ccccn3c2-c2ccccc2)cc1 ZINC000095573518 185380562 /nfs/dbraw/zinc/38/05/62/185380562.db2.gz CANXAJLYMGEACD-UHFFFAOYSA-N 0 0 315.332 4.577 1 5 DJBFRN CCCNc1c(Cl)cc(Cl)c2[nH]c3ccccc3c(=O)c12 ZINC000005543296 181255417 /nfs/dbraw/zinc/25/54/17/181255417.db2.gz QHAXEANHMSYQQY-UHFFFAOYSA-N 0 0 321.207 4.810 1 5 DJBFRN Cc1cccc(Nc2cc(=O)oc3c4ccccc4ccc23)c1 ZINC000053243047 183894396 /nfs/dbraw/zinc/89/43/96/183894396.db2.gz OMXAXHCDNVHHEP-UHFFFAOYSA-N 0 0 301.345 4.998 1 5 DJBFRN C[N+](C)([O-])CC/C=C/[C@H]1[C@H]2CCCC[C@@H]2CO[C@H]2CCCC[C@@H]21 ZINC000098043946 717141808 /nfs/dbraw/zinc/14/18/08/717141808.db2.gz KUXAJASWLNBPMY-PQILTKNISA-N 0 0 321.505 4.519 1 5 in-man DJBFRN CC1=CC(C)(C)Nc2ccc3c(c21)Cc1cc([N+](=O)[O-])c(F)cc1-3 ZINC000024611266 182385195 /nfs/dbraw/zinc/38/51/95/182385195.db2.gz OZWYSRUDBXCHMT-UHFFFAOYSA-N 0 0 324.355 4.913 1 5 DJBFRN O=C1CCCC2=C1[C@@H](c1cccc([N+](=O)[O-])c1)C1=C(CCCC1)N2 ZINC000026646446 182448373 /nfs/dbraw/zinc/44/83/73/182448373.db2.gz UPEJSHNBNQQCAF-SFHVURJKSA-N 0 0 324.380 4.957 1 5 DJBFRN CC1(C)CCc2c3nc4c(nc3c3ccccc3c2O1)CCCC4 ZINC000040584303 183104870 /nfs/dbraw/zinc/10/48/70/183104870.db2.gz SHDVSLDBDKHBNC-UHFFFAOYSA-N 0 0 318.420 4.765 1 5 DJBFRN C[N+](C)([O-])CC/C=C/[C@H]1[C@H]2CCCC[C@@H]2OC[C@H]2CCCC[C@H]21 ZINC000090501317 717138393 /nfs/dbraw/zinc/13/83/93/717138393.db2.gz KUXAJASWLNBPMY-HQNWXPEQSA-N 0 0 321.505 4.519 1 5 in-man DJBFRN COC(=O)c1cc2ccccc2c2nc3ccccc3c(Cl)c12 ZINC000005837528 181288318 /nfs/dbraw/zinc/28/83/18/181288318.db2.gz ZYRSLNBHKCPCGQ-UHFFFAOYSA-N 0 0 321.763 4.981 1 5 DJBFRN c1ccc2c(c1)ccc1nc3c(nc12)C1=CC=CC2=CC=C[C@H]3[C@@H]12 ZINC000005941347 181299443 /nfs/dbraw/zinc/29/94/43/181299443.db2.gz RFXZRQNDEBNELR-LPHOPBHVSA-N 0 0 306.368 4.946 1 5 DJBFRN O=Cc1c[nH]c2c1ccc1c2[nH]c2cc(Cl)cc(Cl)c21 ZINC000064491824 184298775 /nfs/dbraw/zinc/29/87/75/184298775.db2.gz PZBQSOWJBOUUIV-UHFFFAOYSA-N 0 0 303.148 4.922 1 5 DJBFRN C[N+](C)([O-])CC/C=C/[C@@H]1[C@H]2CCCC[C@@H]2OC[C@H]2CCCC[C@H]21 ZINC000090501330 717138180 /nfs/dbraw/zinc/13/81/80/717138180.db2.gz KUXAJASWLNBPMY-NRFLOMGGSA-N 0 0 321.505 4.519 1 5 in-man DJBFRN O=C(CCC1CCCC1)Nc1ccc2nc3ccccc3nc2c1 ZINC000096935026 185392699 /nfs/dbraw/zinc/39/26/99/185392699.db2.gz CLIBPYZEINJFMO-UHFFFAOYSA-N 0 0 319.408 4.692 1 5 DJBFRN CCC[C@@H](O)c1ccc2[nH]c3c(c2c1)c(C)c([N+](=O)[O-])cc3C ZINC000005785635 181283429 /nfs/dbraw/zinc/28/34/29/181283429.db2.gz SUHUHRCJFKHDNW-MRXNPFEDSA-N 0 0 312.369 4.680 1 5 DJBFRN O=[N+]([O-])c1ccc2c(c1)nc1c3ccccc3[nH]c3cccc2c31 ZINC000005939934 181298453 /nfs/dbraw/zinc/29/84/53/181298453.db2.gz SAHWNOIFTROCTQ-UHFFFAOYSA-N 0 0 313.316 4.931 1 5 DJBFRN Cc1ccc(-c2ccc(C=O)c(-c3ccc([N+](=O)[O-])cc3)c2)o1 ZINC000040428678 183065408 /nfs/dbraw/zinc/06/54/08/183065408.db2.gz OYSGDJGZFNYIFZ-UHFFFAOYSA-N 0 0 307.305 4.643 1 5 DJBFRN O=Cc1ccc(-c2ccccc2)cc1-c1ccc([N+](=O)[O-])cc1 ZINC000040980090 183154275 /nfs/dbraw/zinc/15/42/75/183154275.db2.gz WRNJKHJIIKNWRF-UHFFFAOYSA-N 0 0 303.317 4.741 1 5 DJBFRN Cc1cc(-c2ccncc2)nc2c(C(C)C)ccc([N+](=O)[O-])c12 ZINC000040393503 183060810 /nfs/dbraw/zinc/06/08/10/183060810.db2.gz MTEGXLNYWYKEFK-UHFFFAOYSA-N 0 0 307.353 4.637 1 5 DJBFRN O=c1cc(Nc2ccc(F)cc2)c2ccc3ccccc3c2o1 ZINC000053244133 183894642 /nfs/dbraw/zinc/89/46/42/183894642.db2.gz YFJLQICAJCKISU-UHFFFAOYSA-N 0 0 305.308 4.829 1 5 DJBFRN Nc1c(-c2c3ccccc3cc3ccccc32)nc2ccccn12 ZINC000095563527 185379961 /nfs/dbraw/zinc/37/99/61/185379961.db2.gz ODKNOTWZPMRDJX-UHFFFAOYSA-N 0 0 309.372 4.890 1 5 DJBFRN O=[N+]([O-])c1cc2oc(CSc3ccccc3)nc2cc1Cl ZINC000001659641 180885387 /nfs/dbraw/zinc/88/53/87/180885387.db2.gz SRECUILWWKYLJJ-UHFFFAOYSA-N 0 0 320.757 4.682 1 5 DJBFRN O=[N+]([O-])c1ccccc1[C@H]1O[C@H]2CCCC[C@H]2c2sccc21 ZINC000004786537 181152245 /nfs/dbraw/zinc/15/22/45/181152245.db2.gz VYKPCSZZOGRVCW-UHOFOFEASA-N 0 0 315.394 4.802 2 5 DJBFRN Cn1c2nc3ccccc3c-2cc2ccc(C(F)(F)F)cc21 ZINC000013475337 181854281 /nfs/dbraw/zinc/85/42/81/181854281.db2.gz JTVWQNXOYGMKHZ-UHFFFAOYSA-N 0 0 300.283 4.850 1 5 DJBFRN Cc1ccsc1-c1nc2cc3nc4ccccc4nc3cc2[nH]1 ZINC000098084030 193783290 /nfs/dbraw/zinc/78/32/90/193783290.db2.gz FEGYRAVLBHVOGO-UHFFFAOYSA-N 0 0 316.389 4.696 1 5 DJBFRN Cc1cccc2c1C=Cc1ccccc1/C2=C\CC[N+](C)(C)[O-] ZINC000033955999 717123607 /nfs/dbraw/zinc/12/36/07/717123607.db2.gz GNWCOQVZFXCCDC-CIAFOILYSA-N 0 0 305.421 4.875 1 5 DJBFRN O=[N+]([O-])c1ccc(-c2c(-c3ccccc3)nc3ccccn32)cc1 ZINC000095580065 185381320 /nfs/dbraw/zinc/38/13/20/185381320.db2.gz NZAGYQMIGYVCSK-UHFFFAOYSA-N 0 0 315.332 4.577 1 5 DJBFRN Cc1cc(-c2ccc([N+](=O)[O-])cc2)c(C)n1Cc1ccccc1 ZINC000082158046 185174168 /nfs/dbraw/zinc/17/41/68/185174168.db2.gz CVDJDRAWVYKTHO-UHFFFAOYSA-N 0 0 306.365 4.728 1 5 DJBFRN CC1=CC(C)(C)Nc2ccc3c(c21)Cc1cc([N+](=O)[O-])ccc1-3 ZINC000024611252 182385519 /nfs/dbraw/zinc/38/55/19/182385519.db2.gz HTTJKVFBMIMANI-UHFFFAOYSA-N 0 0 306.365 4.773 1 5 DJBFRN Nc1ccc2[nH]c3cnc4c5cc(Cl)ccc5[nH]c4c3c2c1 ZINC000100660610 193802940 /nfs/dbraw/zinc/80/29/40/193802940.db2.gz SZQPXSXNODPORG-UHFFFAOYSA-N 0 0 306.756 4.538 1 5 DJBFRN C[C@H]1CC(C)(C)Nc2ccc3c(c21)COc1ccc([N+](=O)[O-])cc1-3 ZINC000012349501 190635993 /nfs/dbraw/zinc/63/59/93/190635993.db2.gz JXCHEAFROKFUTG-NSHDSACASA-N 0 0 324.380 4.852 1 5 DJBFRN c1ccc2c(c1)ccc1nc3c(nc12)C1=CC=CC2=CC=C[C@H]3[C@H]12 ZINC000005941352 181299278 /nfs/dbraw/zinc/29/92/78/181299278.db2.gz RFXZRQNDEBNELR-QFBILLFUSA-N 0 0 306.368 4.946 1 5 DJBFRN COc1ccccc1Cc1cc2c(ccc3ccccc32)oc1=O ZINC000040894415 183147270 /nfs/dbraw/zinc/14/72/70/183147270.db2.gz VCXYTPBLXWPGOC-UHFFFAOYSA-N 0 0 316.356 4.546 1 5 in-vivo DJBFRN O=Cc1c[nH]c2c1ccc1c3cccc(C(F)(F)F)c3[nH]c12 ZINC000064574013 184300645 /nfs/dbraw/zinc/30/06/45/184300645.db2.gz SHXZNKIVNYEJBF-UHFFFAOYSA-N 0 0 302.255 4.634 1 5 DJBFRN C[C@@H]1CC(C)(C)Nc2ccc3c(c21)COc1ccc([N+](=O)[O-])cc1-3 ZINC000012349497 581093784 /nfs/dbraw/zinc/09/37/84/581093784.db2.gz JXCHEAFROKFUTG-LLVKDONJSA-N 0 0 324.380 4.852 1 5 DJBFRN O=c1cc(-c2c(F)cccc2F)oc2ccc3ccccc3c12 ZINC000045368502 183502370 /nfs/dbraw/zinc/50/23/70/183502370.db2.gz OVPIPDBAWBHXGR-UHFFFAOYSA-N 0 0 308.283 4.891 1 5 DJBFRN c1ccc2c(c1)ccc1nc3c(nc12)C1=CC=CC2=CC=C[C@@H]3[C@@H]12 ZINC000005941346 181299504 /nfs/dbraw/zinc/29/95/04/181299504.db2.gz RFXZRQNDEBNELR-APWZRJJASA-N 0 0 306.368 4.946 1 5 DJBFRN CC1=CC(C)(C)Nc2cc3c(cc21)-c1ccc([N+](=O)[O-])cc1C3 ZINC000024611188 182385132 /nfs/dbraw/zinc/38/51/32/182385132.db2.gz XFGFRDPSJOZKTD-UHFFFAOYSA-N 0 0 306.365 4.773 1 5 DJBFRN Cc1coc2c1c(=O)oc1c2ccc2cc(OC(C)C)ccc21 ZINC000040847988 183140988 /nfs/dbraw/zinc/14/09/88/183140988.db2.gz KKHCGJYYUDWKNH-UHFFFAOYSA-N 0 0 308.333 4.788 1 5 DJBFRN CC(C)=CCCc1ccc(C=O)c(-c2ccc([N+](=O)[O-])cc2)c1 ZINC000040977327 183154466 /nfs/dbraw/zinc/15/44/66/183154466.db2.gz QOCAMRWHDBGLNP-UHFFFAOYSA-N 0 0 309.365 4.973 1 5 DJBFRN CC1=CC(C)(C)Nc2cc3c(cc21)-c1cc(F)c([N+](=O)[O-])cc1C3 ZINC000024611218 182385614 /nfs/dbraw/zinc/38/56/14/182385614.db2.gz MZJIXRJOHKLMAS-UHFFFAOYSA-N 0 0 324.355 4.913 1 5 DJBFRN CCOC(=O)c1cc2ccc3c4cccc(Cl)c4[nH]c3c2[nH]1 ZINC000029136248 182554079 /nfs/dbraw/zinc/55/40/79/182554079.db2.gz RWGIHVNNDIDABH-UHFFFAOYSA-N 0 0 312.756 4.633 1 5 DJBFRN C[N@@+]1([O-])CCc2ccccc2Oc2c(Cl)cc(Cl)cc21 ZINC000253975566 717169515 /nfs/dbraw/zinc/16/95/15/717169515.db2.gz OUOGFKWTHYAYDI-GOSISDBHSA-N 0 0 310.180 4.777 1 5 DJBFRN O=c1cc(COc2ccc(F)cc2)c2ccc3ccccc3c2o1 ZINC000040949647 183150525 /nfs/dbraw/zinc/15/05/25/183150525.db2.gz JKRUWJYLKWDCBD-UHFFFAOYSA-N 0 0 320.319 4.664 1 5 DJBFRN COc1ccc2c(c1)sc1c3cc(Cl)ccc3[nH]c1c2=O ZINC000042922838 183319072 /nfs/dbraw/zinc/31/90/72/183319072.db2.gz OPGUKFMTIFSZON-UHFFFAOYSA-N 0 0 315.781 4.558 1 5 DJBFRN CSc1c2ccccc2[nH]c1Sc1ccc([N+](=O)[O-])cc1 ZINC000058548156 184121875 /nfs/dbraw/zinc/12/18/75/184121875.db2.gz ZBEKADHNYZFKIA-UHFFFAOYSA-N 0 0 316.407 4.949 1 5 DJBFRN O=[N+]([O-])c1ccc(/C=C/c2cc(Cl)nc3ccccc23)cc1 ZINC000001559882 563857675 /nfs/dbraw/zinc/85/76/75/563857675.db2.gz DDUGFFWJZCZPAV-VMPITWQZSA-N 0 0 310.740 4.967 1 5 DJBFRN C[N+](C)([O-])CC/C=C/[C@@H]1[C@H]2CCCC[C@@H]2CO[C@H]2CCCC[C@@H]21 ZINC000098043945 717141951 /nfs/dbraw/zinc/14/19/51/717141951.db2.gz KUXAJASWLNBPMY-QPJVYGFISA-N 0 0 321.505 4.519 1 5 in-man DJBFRN C[N@+]1([O-])CCc2ccccc2Oc2c(Cl)cc(Cl)cc21 ZINC000253975568 717169595 /nfs/dbraw/zinc/16/95/95/717169595.db2.gz OUOGFKWTHYAYDI-SFHVURJKSA-N 0 0 310.180 4.777 1 5 DJBFRN COc1cccc(-c2cc(=O)c3ccc4ccccc4c3o2)c1 ZINC000138244724 186015107 /nfs/dbraw/zinc/01/51/07/186015107.db2.gz PGRWDFOTLBQRCE-UHFFFAOYSA-N 0 0 302.329 4.622 1 5 DJBFRN CN(C)c1ccc(-c2cc(=O)c3ccc4ccccc4c3o2)cc1 ZINC000102949776 193923401 /nfs/dbraw/zinc/92/34/01/193923401.db2.gz ZVQWXNUNJYFTRR-UHFFFAOYSA-N 0 0 315.372 4.679 1 5 DJBFRN CCCCCOc1nn(CCCCC)c2ccc([N+](=O)[O-])cc21 ZINC000072316605 191120445 /nfs/dbraw/zinc/12/04/45/191120445.db2.gz BYEHLGQTZYKVFJ-UHFFFAOYSA-N 0 0 319.405 4.704 1 5 DJBFRN CC1=CC(C)(C)Nc2ccc(-c3ccc([N+](=O)[O-])s3)cc21 ZINC000003832311 181047939 /nfs/dbraw/zinc/04/79/39/181047939.db2.gz DCFLRZWZJAAAGE-UHFFFAOYSA-N 0 0 300.383 4.931 1 5 DJBFRN Cn1c2nc3ccccc3c-2cc2c(Br)cccc21 ZINC000013475332 181854036 /nfs/dbraw/zinc/85/40/36/181854036.db2.gz XDZKNUDDHZBWLT-UHFFFAOYSA-N 0 0 311.182 4.594 1 5 DJBFRN COc1ccc(/C=C\c2ccc3ccccc3c2)cc1[N+](=O)[O-] ZINC000028118014 182509297 /nfs/dbraw/zinc/50/92/97/182509297.db2.gz FRUDEUQMXYWJRO-SREVYHEPSA-N 0 0 305.333 4.927 1 5 DJBFRN CC(C)c1c2c3c(c4ccccc4nc3c3c1C(=O)CCN3)C=N2 ZINC000040424034 183065012 /nfs/dbraw/zinc/06/50/12/183065012.db2.gz CLADCWQTOCGTRU-UHFFFAOYSA-N 0 0 315.376 4.574 1 5 DJBFRN CC(C)CCc1c(=O)c2ccccc2c2nc3ccccc3[nH]c1-2 ZINC000101997327 193855026 /nfs/dbraw/zinc/85/50/26/193855026.db2.gz PFPLXBRPMYWPNK-UHFFFAOYSA-N 0 0 316.404 4.770 1 5 DJBFRN O=c1cc(CNc2ccc(F)cc2)c2ccc3ccccc3c2o1 ZINC000040973450 183153835 /nfs/dbraw/zinc/15/38/35/183153835.db2.gz KAKPTDYQGWBROB-UHFFFAOYSA-N 0 0 319.335 4.697 1 5 DJBFRN c1csc(-c2nc3ccccc3c3nc4ccccc4n32)c1 ZINC000043077912 183334177 /nfs/dbraw/zinc/33/41/77/183334177.db2.gz XYBDIYUOIFVEGW-UHFFFAOYSA-N 0 0 301.374 4.764 1 5 DJBFRN Clc1ccc2c(c1)nc1ccccc1c2SC[C@@H]1CO1 ZINC000005582582 181260742 /nfs/dbraw/zinc/26/07/42/181260742.db2.gz TVZHVHHLJPEOGD-NSHDSACASA-N 0 0 301.798 4.532 3 5 DJBFRN COc1ccc(N(C)c2ccc([N+](=O)[O-])c3ccccc32)cc1 ZINC000040953394 183150551 /nfs/dbraw/zinc/15/05/51/183150551.db2.gz SWECFNSQUUYHCZ-UHFFFAOYSA-N 0 0 308.337 4.525 1 5 DJBFRN